(4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate

C21H25NO5S2 — CID 46659336

IUPAC(4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)OCc3ccc(SC)cc3)C2)cc1
InChIInChI=1S/C21H25NO5S2/c1-26-18-7-11-20(12-8-18)29(24,25)22-13-3-4-17(14-22)21(23)27-15-16-5-9-19(28-2)10-6-16/h5-12,17H,3-4,13-15H2,1-2H3
InChIKeyZUPNQFIURSAIQK-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.56
Rot. Bonds7

About (4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate

(4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 46659336) has the molecular formula C21H25NO5S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID46659336
Molecular FormulaC21H25NO5S2
Molecular Weight435.57 g/mol
Exact Mass435.12
IUPAC Name(4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)OCc3ccc(SC)cc3)C2)cc1
InChIInChI=1S/C21H25NO5S2/c1-26-18-7-11-20(12-8-18)29(24,25)22-13-3-4-17(14-22)21(23)27-15-16-5-9-19(28-2)10-6-16/h5-12,17H,3-4,13-15H2,1-2H3
InChIKeyZUPNQFIURSAIQK-UHFFFAOYSA-N
XLogP3.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55414190
(3-methoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46545357
[2-(carbamoylamino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 46659229
(cyclohexylamino) 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 87924630
1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 45355008
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827
N-cyclopentyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3153026
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
(3R)-N-(2-amino-2-oxoethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9297102
N,N-diethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3863405

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate (CID 46659336) is (4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate is COc1ccc(S(=O)(=O)N2CCCC(C(=O)OCc3ccc(SC)cc3)C2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is ZUPNQFIURSAIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S2/c1-26-18-7-11-20(12-8-18)29(24,25)22-13-3-4-17(14-22)21(23)27-15-16-5-9-19(28-2)10-6-16/h5-12,17H,3-4,13-15H2,1-2H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
(4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46659336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).